GENERAL INFO

Title: 000286888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -784.918033265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1521 -1.6916 0.5072 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1095 -89.6562 -101.4067 -8.2374 2.7519 2.6265

JOB |

Energies

Energy Value Units
SCF Done: -784.918004836 Eh
Zero-point correction 0.277566 Eh
Thermal correction to Energy 0.294502 Eh
Thermal correction to Enthalpy 0.295446 Eh
Thermal correction to Gibbs Free Energy 0.233163 Eh
Sum of electronic and zero-point Energies -784.640439 Eh
Sum of electronic and thermal Energies -784.623503 Eh
Sum of electronic and thermal Enthalpies -784.622558 Eh
Sum of electronic and thermal Free Energies -784.684842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0433 1.6895 -0.5343 1.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2364 -88.4635 -101.0641 8.0779 -3.4296 1.7352

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